Final Magnetic Moment2.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 + O2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 330.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 124.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 206.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 114.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 206.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 289.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 206.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 330.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 165.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 165.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 124.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 289.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 82.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 289.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 114.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 221.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 221.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 206.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 124.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 206.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 124.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 124.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 124.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 124.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 289.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 104.7 |
SiC (mp-11714) | <1 1 1> | <1 0 -1> | 110.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 124.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 206.8 |
Au (mp-81) | <1 0 0> | <1 1 -1> | 192.6 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 221.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 330.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 289.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 330.9 |
C (mp-48) | <1 0 0> | <1 1 -1> | 192.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 330.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 165.5 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 248.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 124.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 82.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 110.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCr3O8 (mp-566811) | 0.3194 | 0.003 | 3 |
Cr3(P2O7)2 (mvc-12214) | 0.3600 | 0.226 | 3 |
LiCr3O8 (mp-699330) | 0.3573 | 0.000 | 3 |
Cr3CuO8 (mp-561826) | 0.3678 | 0.049 | 3 |
Cr3(P2O7)2 (mp-775249) | 0.3641 | 0.226 | 3 |
LiFe2(PO4)3 (mp-699352) | 0.2606 | 0.375 | 4 |
LiMo2(PO4)3 (mp-697773) | 0.2630 | 0.150 | 4 |
LiCr2(PO4)3 (mp-31677) | 0.1413 | 0.065 | 4 |
LiCr2(PO4)3 (mp-697765) | 0.2747 | 0.065 | 4 |
LiMn2(PO4)3 (mp-697768) | 0.2073 | 0.163 | 4 |
CrO2 (mvc-11581) | 0.5442 | 0.351 | 2 |
VO2 (mp-777469) | 0.5352 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6272 | 0.142 | 2 |
VO2 (mvc-6918) | 0.5282 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5416 | 0.387 | 2 |
LiMgCr3(SO4)6 (mp-769554) | 0.4366 | 0.229 | 5 |
LiZnCr3(SO4)6 (mp-769549) | 0.4094 | 0.010 | 5 |
LiCrPO4F (mp-770575) | 0.4583 | 0.069 | 5 |
LiCr3Ni(SO4)6 (mp-767547) | 0.4358 | 0.008 | 5 |
LiMnPO4F (mp-762774) | 0.4001 | 0.324 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4013 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6418 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6413 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5693 | 0.041 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6207 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6809 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.8988 eV |
Corrected Energy-271.5176 eV
Uncorrected energy = -248.3576 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -271.5176 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)